What is the ground-state structure of intermediate-sized carbon clusters?

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dc.creatorYu, Ming
dc.creatorChaudhuri, Indira
dc.creatorLeahy, C.
dc.creatorJayanthi, C. S.
dc.creatorWu, S. Y.
dc.date2008-07-21
dc.date2008-07-22
dc.date.accessioned2026-07-07T09:51:52Z
dc.date.available2026-07-07T09:51:52Z
dc.descriptionA comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters with faceted termination) in the range of d < 5 nm has been carried out using a semi-empirical method based on a self-consistent and environment-dependent/linear combination of atomic orbital (SCED-LCAO) Hamiltonian. It was found that among these nanostructures with the same diameter, fullerenes are still the most stable structure, in contrast to the icosahedral cluster being the ground state structure for a series of discrete n values for other tetravalent clusters. The transformations from a bucky-diamond structure to an onion structure, or to a cage structure, or from an onion structure to a cage structure have been observed using a finite temperature molecular dynamics scheme based on the SCED-LCAO Hamiltonian. It was also found that the size-dependence of the HOMO-LUMO gap of fullerene shows an oscillation as a function of its diameter (d). Such oscillation is associated with the symmetry of the fullerene, and the magnitude of oscillation appears to decrease as its size increases.
dc.description24 pages, 4 figures, and 3 tables
dc.identifierhttps://arxiv.org/abs/0807.3318
dc.identifierhttp://arxiv.org/abs/0807.3318
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/165398
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleWhat is the ground-state structure of intermediate-sized carbon clusters?
dc.typetext

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